N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide

C21H25ClFN3O3 — CID 86766183

IUPACN-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide
SMILESCOc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H25ClFN3O3/c1-28-19-9-14-5-7-26(13-15(14)10-20(19)29-2)8-6-24-12-21(27)25-16-3-4-18(23)17(22)11-16/h3-4,9-11,24H,5-8,12-13H2,1-2H3,(H,25,27)
InChIKeyQZDFIIWCJMCROP-UHFFFAOYSA-N
MW421.90 g/mol
LogP3.08
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide

N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide (PubChem CID 86766183) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide
PubChem CID86766183
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide
SMILESCOc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H25ClFN3O3/c1-28-19-9-14-5-7-26(13-15(14)10-20(19)29-2)8-6-24-12-21(27)25-16-3-4-18(23)17(22)11-16/h3-4,9-11,24H,5-8,12-13H2,1-2H3,(H,25,27)
InChIKeyQZDFIIWCJMCROP-UHFFFAOYSA-N
XLogP3.08
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide (CID 86766183) is N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide is COc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
The InChIKey is QZDFIIWCJMCROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3/c1-28-19-9-14-5-7-26(13-15(14)10-20(19)29-2)8-6-24-12-21(27)25-16-3-4-18(23)17(22)11-16/h3-4,9-11,24H,5-8,12-13H2,1-2H3,(H,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide has a molecular weight of 421.90 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide is sourced from PubChem (CID 86766183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).